# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_L1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 N4'
_chemical_formula_sum            'C48 H46 N4'
_chemical_formula_weight         678.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   28.504(6)
_cell_length_b                   10.357(2)
_cell_length_c                   12.460(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.05(3)
_cell_angle_gamma                90.00
_cell_volume                     3678.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.43
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.7479
_exptl_absorpt_correction_T_max  1.0000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            12077
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         27.47
_reflns_number_total             7140
_reflns_number_gt                6552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1084P)²+3.4374P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(4)
_refine_ls_number_reflns         7140
_refine_ls_number_parameters     469
_refine_ls_number_restraints     2
_refine_ls_R_factor_ref          0.0695
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1855
_refine_ls_wR_factor_gt          0.1802
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.35792(10) -0.2368(3) -0.9240(2) 0.0191(6) Uani 1 1 d . . .
H1 H -0.3366 -0.2324 -0.8731 0.023 Uiso 1 1 calc R . .
N3 N -0.60684(11) -0.2401(3) -0.8315(2) 0.0203(7) Uani 1 1 d . . .
H3 H -0.6287 -0.2388 -0.8814 0.024 Uiso 1 1 calc R . .
C5 C -0.48067(13) -0.3384(4) -0.9375(3) 0.0173(7) Uani 1 1 d . . .
C7 C -0.43020(13) -0.3260(4) -1.0949(3) 0.0196(7) Uani 1 1 d . . .
H7 H -0.3999 -0.3188 -1.1258 0.024 Uiso 1 1 calc R . .
C4 C -0.48628(13) -0.3398(4) -0.8197(3) 0.0160(7) Uani 1 1 d . . .
C16 C -0.45167(14) -0.3516(4) -0.6424(3) 0.0217(8) Uani 1 1 d . . .
H16 H -0.4249 -0.3625 -0.5978 0.026 Uiso 1 1 calc R . .
C2 C -0.40050(14) -0.3729(4) -0.8028(3) 0.0182(7) Uani 1 1 d . . .
N2 N -0.36985(12) -0.4412(3) -0.7554(3) 0.0219(7) Uani 1 1 d . . .
H2 H -0.3771 -0.4699 -0.6911 0.026 Uiso 1 1 calc R . .
C14 C -0.53374(14) -0.3280(4) -0.6589(3) 0.0192(7) Uani 1 1 d . . .
H14 H -0.5637 -0.3232 -0.6259 0.023 Uiso 1 1 calc R . .
C13 C -0.53062(13) -0.3257(4) -0.7716(3) 0.0185(7) Uani 1 1 d . . .
C35 C -0.64064(13) -0.4761(4) -0.9600(3) 0.0181(7) Uani 1 1 d . . .
C10 C -0.51966(14) -0.3540(4) -1.0009(3) 0.0187(8) Uani 1 1 d . . .
N4 N -0.59662(11) -0.4423(3) -1.0035(2) 0.0195(7) Uani 1 1 d . . .
H4 H -0.5895 -0.4697 -1.0683 0.023 Uiso 1 1 calc R . .
C8 C -0.47049(13) -0.3373(4) -1.1610(3) 0.0201(8) Uani 1 1 d . . .
H8 H -0.4670 -0.3375 -1.2368 0.024 Uiso 1 1 calc R . .
C34 C -0.64937(13) -0.2041(4) -0.6655(3) 0.0191(7) Uani 1 1 d . . .
C18 C -0.37952(13) -0.0530(4) -1.0384(3) 0.0211(8) Uani 1 1 d . . .
C11 C -0.56650(13) -0.3734(4) -0.9527(3) 0.0174(7) Uani 1 1 d . . .
C17 C -0.35206(14) -0.1634(4) -1.0207(3) 0.0210(8) Uani 1 1 d . . .
C40 C -0.68135(13) -0.4092(4) -0.9986(3) 0.0220(8) Uani 1 1 d . . .
C9 C -0.51550(14) -0.3482(4) -1.1158(2) 0.0186(7) Uani 1 1 d . . .
H9 H -0.5426 -0.3517 -1.1602 0.022 Uiso 1 1 calc R . .
C22A C -0.29057(15) -0.3270(5) -1.0701(3) 0.0308(9) Uani 1 1 d . . .
H22A H -0.2680 -0.3411 -1.1281 0.046 Uiso 1 1 calc R . .
H22B H -0.3121 -0.4006 -1.0661 0.046 Uiso 1 1 calc R . .
H22C H -0.2738 -0.3183 -1.0018 0.046 Uiso 1 1 calc R . .
C6 C -0.43573(12) -0.3257(4) -0.9837(3) 0.0163(7) Uani 1 1 d . . .
C3 C -0.44627(13) -0.3513(3) -0.7499(3) 0.0156(7) Uani 1 1 d . . .
C30 C -0.58780(14) -0.0513(4) -0.7193(3) 0.0248(9) Uani 1 1 d . . .
C29 C -0.61370(13) -0.1653(4) -0.7375(3) 0.0170(7) Uani 1 1 d . . .
C27 C -0.24097(13) -0.4580(4) -0.7868(3) 0.0254(9) Uani 1 1 d . . .
H27 H -0.2138 -0.4143 -0.7613 0.030 Uiso 1 1 calc R . .
C23 C -0.32478(13) -0.4760(4) -0.7965(3) 0.0210(8) Uani 1 1 d . . .
C21 C -0.31059(14) -0.1357(4) -1.1840(3) 0.0236(9) Uani 1 1 d . . .
H21 H -0.2874 -0.1628 -1.2340 0.028 Uiso 1 1 calc R . .
C12 C -0.57134(12) -0.3075(4) -0.8466(3) 0.0171(7) Uani 1 1 d . . .
C22 C -0.31799(14) -0.2058(4) -1.0918(3) 0.0231(8) Uani 1 1 d . . .
C34A C -0.67549(13) -0.3273(3) -0.6881(3) 0.0201(7) Uani 1 1 d . . .
H34A H -0.6657 -0.3617 -0.7578 0.030 Uiso 1 1 calc R . .
H34B H -0.7093 -0.3098 -0.6894 0.030 Uiso 1 1 calc R . .
H34C H -0.6685 -0.3906 -0.6318 0.030 Uiso 1 1 calc R . .
C28 C -0.28601(13) -0.4132(4) -0.7586(3) 0.0245(8) Uani 1 1 d . . .
C15 C -0.49479(14) -0.3368(4) -0.5961(3) 0.0218(8) Uani 1 1 d . . .
H15 H -0.4976 -0.3327 -0.5202 0.026 Uiso 1 1 calc R . .
C24 C -0.32062(15) -0.5836(4) -0.8627(3) 0.0265(9) Uani 1 1 d . . .
C38 C -0.72994(17) -0.5649(5) -0.9053(3) 0.0318(10) Uani 1 1 d . . .
H38 H -0.7603 -0.5954 -0.8865 0.038 Uiso 1 1 calc R . .
C36A C -0.60115(17) -0.6584(4) -0.8608(4) 0.0365(11) Uani 1 1 d . . .
H36A H -0.6103 -0.7325 -0.8166 0.055 Uiso 1 1 calc R . .
H36B H -0.5812 -0.6003 -0.8187 0.055 Uiso 1 1 calc R . .
H36C H -0.5838 -0.6889 -0.9238 0.055 Uiso 1 1 calc R . .
C37 C -0.68939(16) -0.6270(4) -0.8686(3) 0.0300(10) Uani 1 1 d . . .
H37 H -0.6926 -0.6995 -0.8224 0.036 Uiso 1 1 calc R . .
C24A C -0.36332(16) -0.6593(5) -0.8982(3) 0.0317(10) Uani 1 1 d . . .
H24A H -0.3917 -0.6168 -0.8717 0.048 Uiso 1 1 calc R . .
H24B H -0.3616 -0.7471 -0.8691 0.048 Uiso 1 1 calc R . .
H24C H -0.3642 -0.6632 -0.9767 0.048 Uiso 1 1 calc R . .
C33 C -0.65609(15) -0.1310(5) -0.5715(3) 0.0268(9) Uani 1 1 d . . .
H33 H -0.6795 -0.1569 -0.5217 0.032 Uiso 1 1 calc R . .
C20 C -0.33731(16) -0.0235(4) -1.2048(4) 0.0281(9) Uani 1 1 d . . .
H20 H -0.3325 0.0244 -1.2688 0.034 Uiso 1 1 calc R . .
C39 C -0.72425(15) -0.4565(4) -0.9704(3) 0.0265(9) Uani 1 1 d . . .
H39 H -0.7515 -0.4137 -0.9964 0.032 Uiso 1 1 calc R . .
C36 C -0.64456(13) -0.5870(4) -0.8970(3) 0.0216(8) Uani 1 1 d . . .
C32 C -0.62981(16) -0.0237(5) -0.5505(4) 0.0324(10) Uani 1 1 d . . .
H32 H -0.6347 0.0233 -0.4860 0.039 Uiso 1 1 calc R . .
C1 C -0.39459(13) -0.3098(4) -0.9113(3) 0.0183(7) Uani 1 1 d . . .
C26 C -0.23641(14) -0.5648(4) -0.8512(3) 0.0254(9) Uani 1 1 d . . .
H26 H -0.2061 -0.5954 -0.8698 0.031 Uiso 1 1 calc R . .
C25 C -0.27586(14) -0.6282(5) -0.8890(3) 0.0280(9) Uani 1 1 d . . .
H25 H -0.2725 -0.7024 -0.9331 0.034 Uiso 1 1 calc R . .
C19 C -0.37048(16) 0.0158(4) -1.1313(4) 0.0285(9) Uani 1 1 d . . .
H19 H -0.3877 0.0926 -1.1448 0.034 Uiso 1 1 calc R . .
C30A C -0.54960(14) -0.0094(4) -0.7939(3) 0.0274(9) Uani 1 1 d . . .
H30A H -0.5489 -0.0668 -0.8564 0.041 Uiso 1 1 calc R . .
H30B H -0.5194 -0.0132 -0.7566 0.041 Uiso 1 1 calc R . .
H30C H -0.5556 0.0794 -0.8176 0.041 Uiso 1 1 calc R . .
C18A C -0.41617(15) -0.0069(5) -0.9591(4) 0.0317(10) Uani 1 1 d . . .
H18A H -0.4309 0.0721 -0.9862 0.048 Uiso 1 1 calc R . .
H18B H -0.4012 0.0109 -0.8898 0.048 Uiso 1 1 calc R . .
H18C H -0.4401 -0.0739 -0.9499 0.048 Uiso 1 1 calc R . .
C31 C -0.59585(16) 0.0169(4) -0.6233(4) 0.0284(9) Uani 1 1 d . . .
H31 H -0.5778 0.0918 -0.6079 0.034 Uiso 1 1 calc R . .
C28A C -0.29170(17) -0.2929(5) -0.6904(3) 0.0341(10) Uani 1 1 d . . .
H28A H -0.3252 -0.2755 -0.6795 0.051 Uiso 1 1 calc R . .
H28B H -0.2772 -0.2193 -0.7269 0.051 Uiso 1 1 calc R . .
H28C H -0.2765 -0.3062 -0.6207 0.051 Uiso 1 1 calc R . .
C40A C -0.67400(15) -0.2968(5) -1.0714(4) 0.0388(11) Uani 1 1 d . . .
H40A H -0.7045 -0.2603 -1.0917 0.058 Uiso 1 1 calc R . .
H40B H -0.6574 -0.3253 -1.1360 0.058 Uiso 1 1 calc R . .
H40C H -0.6554 -0.2309 -1.0344 0.058 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.300(5) . ?
N1 C17 1.435(5) . ?
N3 C12 1.244(5) . ?
N3 C29 1.418(5) . ?
C5 C10 1.373(5) . ?
C5 C6 1.411(5) . ?
C5 C4 1.476(2) . ?
C7 C6 1.395(5) . ?
C7 C8 1.418(5) . ?
C4 C13 1.407(5) . ?
C4 C3 1.439(4) . ?
C16 C3 1.349(5) . ?
C16 C15 1.367(5) . ?
C2 N2 1.269(5) . ?
C2 C3 1.479(5) . ?
C2 C1 1.511(5) . ?
N2 C23 1.429(5) . ?
C14 C15 1.360(5) . ?
C14 C13 1.407(5) . ?
C13 C12 1.502(5) . ?
C35 C36 1.395(5) . ?
C35 N4 1.412(5) . ?
C35 C40 1.434(5) . ?
C10 C9 1.438(4) . ?
C10 C11 1.478(5) . ?
N4 C11 1.283(5) . ?
C8 C9 1.406(5) . ?
C34 C33 1.407(5) . ?
C34 C29 1.416(5) . ?
C34 C34A 1.503(5) . ?
C18 C19 1.383(6) . ?
C18 C17 1.402(5) . ?
C18 C18A 1.517(6) . ?
C11 C12 1.494(5) . ?
C17 C22 1.386(6) . ?
C40 C39 1.363(6) . ?
C40 C40A 1.491(6) . ?
C22A C22 1.503(6) . ?
C6 C1 1.488(5) . ?
C30 C31 1.408(6) . ?
C30 C29 1.411(6) . ?
C30 C30A 1.497(6) . ?
C27 C26 1.373(7) . ?
C27 C28 1.410(6) . ?
C23 C28 1.366(5) . ?
C23 C24 1.392(6) . ?
C21 C22 1.376(6) . ?
C21 C20 1.412(6) . ?
C28 C28A 1.517(6) . ?
C24 C25 1.396(6) . ?
C24 C24A 1.514(6) . ?
C38 C39 1.395(6) . ?
C38 C37 1.399(6) . ?
C36A C36 1.510(6) . ?
C37 C36 1.389(6) . ?
C33 C32 1.366(7) . ?
C20 C19 1.378(7) . ?
C32 C31 1.392(7) . ?
C26 C25 1.384(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C17 120.3(3) . . ?
C12 N3 C29 123.0(3) . . ?
C10 C5 C6 120.7(3) . . ?
C10 C5 C4 118.9(3) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C7 C8 119.1(3) . . ?
C13 C4 C3 117.6(3) . . ?
C13 C4 C5 121.4(2) . . ?
C3 C4 C5 121.0(3) . . ?
C3 C16 C15 121.5(3) . . ?
N2 C2 C3 119.0(3) . . ?
N2 C2 C1 125.4(4) . . ?
C3 C2 C1 115.6(3) . . ?
C2 N2 C23 126.3(3) . . ?
C15 C14 C13 121.5(3) . . ?
C4 C13 C14 118.8(3) . . ?
C4 C13 C12 116.2(3) . . ?
C14 C13 C12 125.0(3) . . ?
C36 C35 N4 119.5(3) . . ?
C36 C35 C40 121.4(4) . . ?
N4 C35 C40 118.0(4) . . ?
C5 C10 C9 120.1(4) . . ?
C5 C10 C11 120.9(3) . . ?
C9 C10 C11 119.1(3) . . ?
C11 N4 C35 122.9(3) . . ?
C9 C8 C7 120.8(3) . . ?
C33 C34 C29 118.2(4) . . ?
C33 C34 C34A 123.0(4) . . ?
C29 C34 C34A 118.5(3) . . ?
C19 C18 C17 116.6(4) . . ?
C19 C18 C18A 120.8(4) . . ?
C17 C18 C18A 122.6(3) . . ?
N4 C11 C10 118.6(3) . . ?
N4 C11 C12 128.9(3) . . ?
C10 C11 C12 112.4(3) . . ?
C22 C17 C18 123.3(3) . . ?
C22 C17 N1 116.8(4) . . ?
C18 C17 N1 119.9(4) . . ?
C39 C40 C35 117.8(4) . . ?
C39 C40 C40A 124.3(4) . . ?
C35 C40 C40A 117.9(4) . . ?
C8 C9 C10 118.6(3) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 C1 120.9(3) . . ?
C5 C6 C1 118.6(3) . . ?
C16 C3 C4 120.6(3) . . ?
C16 C3 C2 122.9(3) . . ?
C4 C3 C2 116.2(3) . . ?
C31 C30 C29 118.1(4) . . ?
C31 C30 C30A 120.1(4) . . ?
C29 C30 C30A 121.6(3) . . ?
C30 C29 C34 120.8(3) . . ?
C30 C29 N3 121.2(3) . . ?
C34 C29 N3 117.9(3) . . ?
C26 C27 C28 119.8(4) . . ?
C28 C23 C24 121.1(4) . . ?
C28 C23 N2 118.9(4) . . ?
C24 C23 N2 119.4(4) . . ?
C22 C21 C20 120.2(4) . . ?
N3 C12 C11 117.8(3) . . ?
N3 C12 C13 127.2(3) . . ?
C11 C12 C13 115.0(3) . . ?
C21 C22 C17 118.3(4) . . ?
C21 C22 C22A 120.7(4) . . ?
C17 C22 C22A 120.9(4) . . ?
C23 C28 C27 119.6(4) . . ?
C23 C28 C28A 119.8(4) . . ?
C27 C28 C28A 120.5(4) . . ?
C14 C15 C16 119.9(3) . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 C24A 121.3(4) . . ?
C25 C24 C24A 119.6(4) . . ?
C39 C38 C37 117.6(4) . . ?
C36 C37 C38 122.6(4) . . ?
C32 C33 C34 121.5(4) . . ?
C19 C20 C21 119.4(4) . . ?
C40 C39 C38 122.9(4) . . ?
C37 C36 C35 117.6(3) . . ?
C37 C36 C36A 122.1(4) . . ?
C35 C36 C36A 120.3(3) . . ?
C33 C32 C31 120.2(4) . . ?
N1 C1 C6 128.6(3) . . ?
N1 C1 C2 116.8(3) . . ?
C6 C1 C2 114.0(3) . . ?
C27 C26 C25 120.3(4) . . ?
C26 C25 C24 120.3(4) . . ?
C20 C19 C18 122.1(4) . . ?
C32 C31 C30 121.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 986062'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Ni2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H52 Br4 Cl2 N4 Ni2'
_chemical_formula_sum            'C53 H52 Br4 Cl2 N4 Ni2'
_chemical_formula_weight         1252.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.286(3)
_cell_length_b                   14.439(3)
_cell_length_c                   29.687(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5695(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.37
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.056
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    3.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_T_max  1.0000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            38993
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         27.47
_reflns_number_total             12792
_reflns_number_gt                10276
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1628P)²+26.7028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_number_reflns         12792
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_ref          0.1399
_refine_ls_R_factor_gt           0.1172
_refine_ls_wR_factor_ref         0.3230
_refine_ls_wR_factor_gt          0.3006
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.68409(12) -0.48129(13) 0.00181(5) 0.0346(4) Uani 1 1 d . . .
Cl1 Cl -0.0648(4) -0.6627(4) -0.0763(3) 0.0908(19) Uani 1 1 d . . .
Br3 Br -0.46415(15) -0.95264(11) 0.23353(6) 0.0535(4) Uani 1 1 d . . .
Cl2 Cl 0.0570(5) -0.4991(5) -0.0852(4) 0.128(3) Uani 1 1 d . . .
Ni2 Ni -0.45221(13) -0.81541(13) 0.27604(6) 0.0385(4) Uani 1 1 d . . .
N1 N -0.5605(7) -0.4801(7) 0.0385(3) 0.0261(19) Uani 1 1 d . . .
Br2 Br -0.68747(12) -0.62367(12) -0.03684(5) 0.0495(4) Uani 1 1 d . . .
N4 N -0.3940(7) -0.7216(7) 0.2349(3) 0.029(2) Uani 1 1 d . . .
Br4 Br -0.38821(13) -0.81275(11) 0.34953(5) 0.0482(4) Uani 1 1 d . . .
N2 N -0.7436(7) -0.5134(8) 0.0618(3) 0.030(2) Uani 1 1 d . . .
Br1 Br -0.71131(13) -0.34591(13) -0.03870(6) 0.0543(4) Uani 1 1 d . . .
C17 C -0.4648(8) -0.4652(8) 0.0177(4) 0.025(2) Uani 1 1 d . . .
C2 C -0.6796(8) -0.5200(8) 0.0949(4) 0.024(2) Uani 1 1 d . . .
C11 C -0.4556(9) -0.6654(8) 0.2171(3) 0.027(2) Uani 1 1 d . . .
C4 C -0.6200(10) -0.5874(9) 0.1670(5) 0.033(3) Uani 1 1 d . . .
C18A C -0.4351(9) -0.6395(10) 0.0165(5) 0.039(3) Uani 1 1 d . . .
H18A H -0.4985 -0.6397 0.0333 0.058 Uiso 1 1 calc R . .
H18B H -0.3814 -0.6652 0.0354 0.058 Uiso 1 1 calc R . .
H18C H -0.4424 -0.6772 -0.0108 0.058 Uiso 1 1 calc R . .
C36 C -0.2169(11) -0.6857(11) 0.2529(4) 0.041(3) Uani 1 1 d . . .
C12 C -0.5635(10) -0.6803(8) 0.2308(4) 0.029(2) Uani 1 1 d . . .
C10 C -0.4344(10) -0.5932(9) 0.1820(5) 0.035(3) Uani 1 1 d . . .
C3 C -0.6993(9) -0.5458(9) 0.1406(4) 0.029(3) Uani 1 1 d . . .
N3 N -0.5777(8) -0.7488(8) 0.2579(4) 0.032(2) Uani 1 1 d . . .
C1 C -0.5708(8) -0.5003(7) 0.0816(4) 0.025(2) Uani 1 1 d . . .
C28 C -0.9217(9) -0.4710(8) 0.0633(4) 0.030(2) Uani 1 1 d . . .
C13 C -0.6423(8) -0.6255(8) 0.2083(4) 0.023(2) Uani 1 1 d . . .
C16 C -0.7931(9) -0.5282(8) 0.1621(4) 0.031(3) Uani 1 1 d . . .
H16A H -0.8445 -0.4961 0.1462 0.037 Uiso 1 1 calc R . .
C29 C -0.6762(11) -0.7823(9) 0.2735(5) 0.038(3) Uani 1 1 d . . .
C18 C -0.4091(9) -0.5429(9) 0.0036(4) 0.033(3) Uani 1 1 d . . .
C7 C -0.3941(10) -0.4743(9) 0.1104(4) 0.033(3) Uani 1 1 d . . .
H7A H -0.3788 -0.4360 0.0852 0.039 Uiso 1 1 calc R . .
C5 C -0.5154(8) -0.5702(7) 0.1525(4) 0.023(2) Uani 1 1 d . . .
C15 C -0.8103(11) -0.5569(11) 0.2052(5) 0.043(3) Uani 1 1 d . . .
H15A H -0.8715 -0.5409 0.2198 0.051 Uiso 1 1 calc R . .
C25 C -0.9754(10) -0.6577(10) 0.0699(5) 0.038(3) Uani 1 1 d . . .
H25A H -0.9938 -0.7209 0.0735 0.045 Uiso 1 1 calc R . .
C23 C -0.8487(10) -0.5400(9) 0.0647(4) 0.032(3) Uani 1 1 d . . .
C27 C -1.0208(9) -0.4987(10) 0.0640(4) 0.034(3) Uani 1 1 d . . .
H27A H -1.0715 -0.4524 0.0629 0.041 Uiso 1 1 calc R . .
C24 C -0.8717(9) -0.6338(8) 0.0683(5) 0.032(3) Uani 1 1 d . . .
C35 C -0.2889(9) -0.7262(9) 0.2231(5) 0.035(3) Uani 1 1 d . . .
C19 C -0.3186(11) -0.5242(11) -0.0214(5) 0.043(3) Uani 1 1 d . . .
H19A H -0.2785 -0.5747 -0.0312 0.051 Uiso 1 1 calc R . .
C41 C 0.0338(12) -0.5941(16) -0.0528(7) 0.073(6) Uani 1 1 d . . .
H41A H 0.0146 -0.5742 -0.0220 0.088 Uiso 1 1 calc R . .
H41B H 0.0958 -0.6318 -0.0504 0.088 Uiso 1 1 calc R . .
C37 C -0.1127(13) -0.6950(14) 0.2385(7) 0.070(6) Uani 1 1 d . . .
H37A H -0.0616 -0.6691 0.2570 0.084 Uiso 1 1 calc R . .
C30A C -0.6474(13) -0.6896(14) 0.3458(6) 0.058(4) Uani 1 1 d . . .
H30A H -0.5836 -0.6743 0.3310 0.088 Uiso 1 1 calc R . .
H30B H -0.6338 -0.7189 0.3749 0.088 Uiso 1 1 calc R . .
H30C H -0.6864 -0.6328 0.3505 0.088 Uiso 1 1 calc R . .
C31 C -0.8025(12) -0.7889(13) 0.3300(5) 0.052(4) Uani 1 1 d . . .
H31A H -0.8284 -0.7718 0.3586 0.063 Uiso 1 1 calc R . .
C39 C -0.1569(11) -0.7700(11) 0.1727(7) 0.052(4) Uani 1 1 d . . .
H39A H -0.1359 -0.7968 0.1450 0.062 Uiso 1 1 calc R . .
C8 C -0.3243(9) -0.4916(9) 0.1420(4) 0.034(3) Uani 1 1 d . . .
H8A H -0.2609 -0.4613 0.1405 0.041 Uiso 1 1 calc R . .
C30 C -0.7076(10) -0.7564(11) 0.3159(4) 0.039(3) Uani 1 1 d . . .
C28A C -0.8934(13) -0.3739(10) 0.0620(6) 0.051(4) Uani 1 1 d . . .
H28A H -0.8198 -0.3687 0.0617 0.076 Uiso 1 1 calc R . .
H28B H -0.9202 -0.3424 0.0886 0.076 Uiso 1 1 calc R . .
H28C H -0.9209 -0.3452 0.0347 0.076 Uiso 1 1 calc R . .
C9 C -0.3434(9) -0.5532(9) 0.1768(4) 0.031(3) Uani 1 1 d . . .
H9A H -0.2912 -0.5676 0.1975 0.037 Uiso 1 1 calc R . .
C6 C -0.4934(9) -0.5152(9) 0.1153(3) 0.026(2) Uani 1 1 d . . .
C36A C -0.2514(15) -0.6315(14) 0.2929(6) 0.064(5) Uani 1 1 d . . .
H36A H -0.3249 -0.6354 0.2953 0.096 Uiso 1 1 calc R . .
H36B H -0.2313 -0.5666 0.2894 0.096 Uiso 1 1 calc R . .
H36C H -0.2207 -0.6570 0.3202 0.096 Uiso 1 1 calc R . .
C14 C -0.7396(10) -0.6087(11) 0.2276(5) 0.041(3) Uani 1 1 d . . .
H14A H -0.7554 -0.6338 0.2563 0.049 Uiso 1 1 calc R . .
C22 C -0.4329(9) -0.3735(10) 0.0087(5) 0.036(3) Uani 1 1 d . . .
C40 C -0.2607(8) -0.7659(9) 0.1824(4) 0.030(3) Uani 1 1 d . . .
C22A C -0.4862(11) -0.2900(10) 0.0278(5) 0.043(3) Uani 1 1 d . . .
H22A H -0.5464 -0.3101 0.0442 0.065 Uiso 1 1 calc R . .
H22B H -0.5058 -0.2485 0.0032 0.065 Uiso 1 1 calc R . .
H22C H -0.4409 -0.2573 0.0484 0.065 Uiso 1 1 calc R . .
C26A C -1.1603(9) -0.6215(11) 0.0675(6) 0.049(4) Uani 1 1 d . . .
H26A H -1.1638 -0.6891 0.0695 0.074 Uiso 1 1 calc R . .
H26B H -1.1942 -0.6007 0.0400 0.074 Uiso 1 1 calc R . .
H26C H -1.1935 -0.5941 0.0938 0.074 Uiso 1 1 calc R . .
C21 C -0.3443(13) -0.3615(12) -0.0161(5) 0.051(4) Uani 1 1 d . . .
H21A H -0.3219 -0.3004 -0.0225 0.061 Uiso 1 1 calc R . .
C26 C -1.0509(10) -0.5912(11) 0.0663(5) 0.044(3) Uani 1 1 d . . .
C40A C -0.3341(11) -0.8014(12) 0.1501(6) 0.050(4) Uani 1 1 d . . .
H40A H -0.4022 -0.7925 0.1620 0.074 Uiso 1 1 calc R . .
H40B H -0.3222 -0.8676 0.1451 0.074 Uiso 1 1 calc R . .
H40C H -0.3272 -0.7680 0.1215 0.074 Uiso 1 1 calc R . .
C33 C -0.8235(11) -0.8690(11) 0.2613(5) 0.046(4) Uani 1 1 d . . .
H33A H -0.8628 -0.9090 0.2430 0.055 Uiso 1 1 calc R . .
C32 C -0.8586(10) -0.8468(12) 0.3013(6) 0.052(4) Uani 1 1 d . . .
C20 C -0.2883(10) -0.4355(11) -0.0315(6) 0.050(4) Uani 1 1 d . . .
C24A C -0.7919(10) -0.7100(10) 0.0755(6) 0.042(3) Uani 1 1 d . . .
H24A H -0.7245 -0.6828 0.0736 0.063 Uiso 1 1 calc R . .
H24B H -0.7994 -0.7576 0.0522 0.063 Uiso 1 1 calc R . .
H24C H -0.8012 -0.7382 0.1052 0.063 Uiso 1 1 calc R . .
C34A C -0.7028(14) -0.8544(12) 0.1953(5) 0.056(4) Uani 1 1 d . . .
H34A H -0.7529 -0.8938 0.1804 0.084 Uiso 1 1 calc R . .
H34B H -0.6370 -0.8850 0.1945 0.084 Uiso 1 1 calc R . .
H34C H -0.6986 -0.7949 0.1796 0.084 Uiso 1 1 calc R . .
C34 C -0.7342(10) -0.8380(9) 0.2448(5) 0.035(3) Uani 1 1 d . . .
C32A C -0.9587(13) -0.888(2) 0.3169(8) 0.103(10) Uani 1 1 d . . .
H32A H -0.9869 -0.9267 0.2928 0.154 Uiso 1 1 calc R . .
H32B H -1.0058 -0.8383 0.3242 0.154 Uiso 1 1 calc R . .
H32C H -0.9474 -0.9265 0.3437 0.154 Uiso 1 1 calc R . .
C20A C -0.1958(16) -0.4170(13) -0.0583(9) 0.085(8) Uani 1 1 d . . .
H20A H -0.1870 -0.3501 -0.0620 0.127 Uiso 1 1 calc R . .
H20B H -0.2021 -0.4462 -0.0880 0.127 Uiso 1 1 calc R . .
H20C H -0.1372 -0.4428 -0.0426 0.127 Uiso 1 1 calc R . .
C38 C -0.0858(10) -0.7369(13) 0.2016(7) 0.054(4) Uani 1 1 d . . .
C38A C 0.0240(13) -0.7449(17) 0.1892(12) 0.118(12) Uani 1 1 d . . .
H38A H 0.0653 -0.7180 0.2131 0.176 Uiso 1 1 calc R . .
H38B H 0.0363 -0.7117 0.1609 0.176 Uiso 1 1 calc R . .
H38C H 0.0416 -0.8104 0.1853 0.176 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.970(9) . ?
Ni1 N2 2.003(11) . ?
Ni1 Br1 2.323(2) . ?
Ni1 Br2 2.355(2) . ?
Cl1 C41 1.786(19) . ?
Br3 Ni2 2.355(3) . ?
Cl2 C41 1.70(2) . ?
Ni2 N4 1.981(10) . ?
Ni2 N3 1.999(12) . ?
Ni2 Br4 2.342(2) . ?
N1 C1 1.320(15) . ?
N1 C17 1.430(14) . ?
N4 C11 1.268(15) . ?
N4 C35 1.441(16) . ?
N2 C2 1.302(14) . ?
N2 C23 1.451(17) . ?
C17 C18 1.407(17) . ?
C17 C22 1.417(18) . ?
C2 C3 1.430(16) . ?
C2 C1 1.526(16) . ?
C11 C10 1.501(18) . ?
C11 C12 1.505(17) . ?
C4 C13 1.376(17) . ?
C4 C3 1.446(18) . ?
C4 C5 1.476(17) . ?
C18A C18 1.487(19) . ?
C36 C35 1.429(18) . ?
C36 C37 1.45(3) . ?
C36 C36A 1.49(2) . ?
C12 N3 1.289(16) . ?
C12 C13 1.473(16) . ?
C10 C9 1.348(18) . ?
C10 C5 1.426(16) . ?
C3 C16 1.423(16) . ?
N3 C29 1.470(16) . ?
C1 C6 1.451(16) . ?
C28 C27 1.377(17) . ?
C28 C23 1.391(18) . ?
C28 C28A 1.451(19) . ?
C13 C14 1.433(17) . ?
C16 C15 1.363(18) . ?
C29 C30 1.38(2) . ?
C29 C34 1.403(19) . ?
C18 C19 1.438(18) . ?
C7 C8 1.345(18) . ?
C7 C6 1.452(17) . ?
C5 C6 1.392(16) . ?
C15 C14 1.37(2) . ?
C25 C26 1.39(2) . ?
C25 C24 1.421(18) . ?
C23 C24 1.393(17) . ?
C27 C26 1.40(2) . ?
C24 C24A 1.544(17) . ?
C35 C40 1.387(19) . ?
C19 C20 1.38(2) . ?
C37 C38 1.30(3) . ?
C30A C30 1.54(2) . ?
C31 C32 1.41(3) . ?
C31 C30 1.408(19) . ?
C39 C38 1.36(2) . ?
C39 C40 1.409(18) . ?
C8 C9 1.387(19) . ?
C22 C21 1.40(2) . ?
C22 C22A 1.509(19) . ?
C40 C40A 1.46(2) . ?
C26A C26 1.517(18) . ?
C21 C20 1.38(2) . ?
C33 C32 1.31(2) . ?
C33 C34 1.360(19) . ?
C32 C32A 1.53(2) . ?
C20 C20A 1.49(2) . ?
C34A C34 1.54(2) . ?
C38 C38A 1.51(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 80.8(4) . . ?
N1 Ni1 Br1 114.1(3) . . ?
N2 Ni1 Br1 126.4(3) . . ?
N1 Ni1 Br2 107.0(3) . . ?
N2 Ni1 Br2 102.9(3) . . ?
Br1 Ni1 Br2 118.64(9) . . ?
N4 Ni2 N3 80.3(4) . . ?
N4 Ni2 Br4 114.9(3) . . ?
N3 Ni2 Br4 123.1(3) . . ?
N4 Ni2 Br3 105.8(3) . . ?
N3 Ni2 Br3 101.8(3) . . ?
Br4 Ni2 Br3 122.52(9) . . ?
C1 N1 C17 122.9(10) . . ?
C1 N1 Ni1 116.7(8) . . ?
C17 N1 Ni1 120.2(7) . . ?
C11 N4 C35 123.6(10) . . ?
C11 N4 Ni2 116.2(8) . . ?
C35 N4 Ni2 119.9(8) . . ?
C2 N2 C23 124.4(11) . . ?
C2 N2 Ni1 115.5(8) . . ?
C23 N2 Ni1 119.5(8) . . ?
C18 C17 C22 122.1(10) . . ?
C18 C17 N1 118.5(10) . . ?
C22 C17 N1 119.2(10) . . ?
N2 C2 C3 127.9(11) . . ?
N2 C2 C1 114.2(10) . . ?
C3 C2 C1 117.8(10) . . ?
N4 C11 C10 127.8(11) . . ?
N4 C11 C12 114.3(10) . . ?
C10 C11 C12 117.7(10) . . ?
C13 C4 C3 119.5(11) . . ?
C13 C4 C5 122.1(12) . . ?
C3 C4 C5 117.3(11) . . ?
C35 C36 C37 114.7(15) . . ?
C35 C36 C36A 120.0(14) . . ?
C37 C36 C36A 125.0(15) . . ?
N3 C12 C13 126.2(12) . . ?
N3 C12 C11 114.7(11) . . ?
C13 C12 C11 118.6(10) . . ?
C9 C10 C5 120.4(12) . . ?
C9 C10 C11 123.0(11) . . ?
C5 C10 C11 116.6(11) . . ?
C16 C3 C2 122.6(12) . . ?
C16 C3 C4 117.9(11) . . ?
C2 C3 C4 119.4(11) . . ?
C12 N3 C29 125.5(12) . . ?
C12 N3 Ni2 114.5(9) . . ?
C29 N3 Ni2 119.9(9) . . ?
N1 C1 C6 129.0(10) . . ?
N1 C1 C2 112.9(10) . . ?
C6 C1 C2 117.8(10) . . ?
C27 C28 C23 117.3(12) . . ?
C27 C28 C28A 122.0(12) . . ?
C23 C28 C28A 120.7(12) . . ?
C4 C13 C14 118.8(11) . . ?
C4 C13 C12 117.7(11) . . ?
C14 C13 C12 123.5(10) . . ?
C15 C16 C3 120.9(12) . . ?
C30 C29 C34 123.0(12) . . ?
C30 C29 N3 117.9(12) . . ?
C34 C29 N3 119.0(12) . . ?
C17 C18 C19 116.3(11) . . ?
C17 C18 C18A 123.3(10) . . ?
C19 C18 C18A 120.2(12) . . ?
C8 C7 C6 118.7(11) . . ?
C6 C5 C10 117.5(11) . . ?
C6 C5 C4 121.7(10) . . ?
C10 C5 C4 119.4(11) . . ?
C16 C15 C14 120.4(13) . . ?
C26 C25 C24 121.9(13) . . ?
C28 C23 C24 123.1(12) . . ?
C28 C23 N2 118.7(11) . . ?
C24 C23 N2 118.2(11) . . ?
C28 C27 C26 123.6(12) . . ?
C23 C24 C25 116.9(11) . . ?
C23 C24 C24A 123.6(11) . . ?
C25 C24 C24A 119.2(11) . . ?
C40 C35 C36 121.8(12) . . ?
C40 C35 N4 119.6(11) . . ?
C36 C35 N4 118.6(13) . . ?
C20 C19 C18 122.2(13) . . ?
Cl2 C41 Cl1 111.0(11) . . ?
C38 C37 C36 123.4(15) . . ?
C32 C31 C30 119.5(15) . . ?
C38 C39 C40 122.3(17) . . ?
C7 C8 C9 120.9(12) . . ?
C29 C30 C31 116.9(14) . . ?
C29 C30 C30A 122.7(12) . . ?
C31 C30 C30A 120.3(14) . . ?
C10 C9 C8 121.6(11) . . ?
C5 C6 C1 118.9(10) . . ?
C5 C6 C7 120.2(10) . . ?
C1 C6 C7 120.9(10) . . ?
C15 C14 C13 121.0(12) . . ?
C21 C22 C17 117.8(12) . . ?
C21 C22 C22A 119.6(13) . . ?
C17 C22 C22A 122.4(11) . . ?
C35 C40 C39 117.4(13) . . ?
C35 C40 C40A 122.4(11) . . ?
C39 C40 C40A 120.2(14) . . ?
C20 C21 C22 122.2(14) . . ?
C25 C26 C27 117.2(13) . . ?
C25 C26 C26A 119.3(14) . . ?
C27 C26 C26A 123.4(13) . . ?
C32 C33 C34 123.8(16) . . ?
C33 C32 C31 120.2(13) . . ?
C33 C32 C32A 119.1(19) . . ?
C31 C32 C32A 120.6(18) . . ?
C19 C20 C21 119.4(13) . . ?
C19 C20 C20A 121.7(14) . . ?
C21 C20 C20A 119.0(14) . . ?
C33 C34 C29 116.5(14) . . ?
C33 C34 C34A 121.9(13) . . ?
C29 C34 C34A 121.2(13) . . ?
C37 C38 C39 120.2(14) . . ?
C37 C38 C38A 120(2) . . ?
C39 C38 C38A 119(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.961
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.315
#==END
_database_code_depnum_ccdc_archive 'CCDC 986063'
